Heavy metals pose a significant threat to ecosystems and human health because of their
toxic properties and their ability to bioaccumulate in living organisms. Traditional removal …

The contamination of natural water resources by pharmaceutical pollutants has become a
significant environmental concern. Traditional experimental approaches for understanding …

Molecular dynamics (MD) simulations are frequently carried out for proteins to investigate
the role of electrostatics in their biological function. The choice of force field (FF) can …

We introduce a general framework for many-body force fields, the Completely Multipolar
Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of …

A general theory is presented describing the photo-excitation dynamics of transient,
paramagnetic triplet states of aromatic molecules including their absorption properties in a …